3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C44H49FN2O+2 — CID 123814851

IUPAC3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C(CC)(C1C[n+]3ccccc3-c3cc(OC)ccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H49FN2O/c1-8-12-15-28-24-29-21-23-47-41-38(29)34(25-28)42(5,6)40-36(45)20-19-33(39(40)41)44(11-4,43(47,9-2)10-3)35-27-46-22-14-13-16-37(46)32-26-30(48-7)17-18-31(32)35/h13-14,16-26,35H,8-12,15,27H2,1-7H3/q+2
InChIKeyBLZCWBPNOIEXHW-UHFFFAOYSA-N
MW640.89 g/mol
LogP9.85
Rot. Bonds8

About 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (PubChem CID 123814851) has the molecular formula C44H49FN2O+2 and a molecular weight of 640.89 g/mol. Its IUPAC name is 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
PubChem CID123814851
Molecular FormulaC44H49FN2O+2
Molecular Weight640.89 g/mol
Exact Mass640.38
IUPAC Name3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C(CC)(C1C[n+]3ccccc3-c3cc(OC)ccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H49FN2O/c1-8-12-15-28-24-29-21-23-47-41-38(29)34(25-28)42(5,6)40-36(45)20-19-33(39(40)41)44(11-4,43(47,9-2)10-3)35-27-46-22-14-13-16-37(46)32-26-30(48-7)17-18-31(32)35/h13-14,16-26,35H,8-12,15,27H2,1-7H3/q+2
InChIKeyBLZCWBPNOIEXHW-UHFFFAOYSA-N
XLogP9.85
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16,16-Bis(3-methoxyphenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324440
Zenvia
CID 9916632
3-(2-Fluorophenyl)-7-methoxyisoquinoline
CID 44142279
Hydroquinine 9-phenanthryl ether
CID 10994730
4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline
CID 127041890
(4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 44533062
4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline
CID 44234648
16,16-Bis(4-methoxyphenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324222
8-Methoxy-2,5-dimethylphenanthridin-5-ium chloride
CID 90643948
1-(4-Methoxyphenyl)-3-naphthalen-2-ylbenzo[f][1,7]naphthyridine
CID 137652202
2-(4-Methoxyphenyl)-5-methylphenanthridin-5-ium chloride
CID 145962344
4-[(R)-[(2R,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline
CID 155519153

Frequently Asked Questions

What is the IUPAC name of 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The IUPAC name of 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (CID 123814851) is 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The canonical SMILES for 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C(CC)(C1C[n+]3ccccc3-c3cc(OC)ccc31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The InChIKey is BLZCWBPNOIEXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN2O/c1-8-12-15-28-24-29-21-23-47-41-38(29)34(25-28)42(5,6)40-36(45)20-19-33(39(40)41)44(11-4,43(47,9-2)10-3)35-27-46-22-14-13-16-37(46)32-26-30(48-7)17-18-31(32)35/h13-14,16-26,35H,8-12,15,27H2,1-7H3/q+2.
What are the key properties of 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene has a molecular weight of 640.89 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,9,10-triethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123814851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).